146153082
  -OEChem-06142410242D

 45 46  0     1  0  0  0  0  0999 V2000
    8.1760   -2.1835    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760   -3.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760   -3.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -2.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420   -1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.8175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.4515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.9515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -1.6835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3100   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1760   -0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100   -2.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9441   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980   -0.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994   -0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746    0.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775    0.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -2.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089   -2.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526   -0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2541   -0.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5790   -1.9935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    0.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    0.6591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -1.0295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -1.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -0.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    1.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850    2.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4072   -4.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -4.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  3  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAAAAAAAHgQYQAAADAjhwAYDAALABAJKGAEQEHhAAAAAAAAAAIEIAAAAABYAwAAEAAAGNgCAAAGYEQAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(methoxymethyl)-1,1-dioxo-thiazinane-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-6-(methoxymethyl)-1,1-dioxo-6-thiazinanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(methoxymethyl)-1,1-dioxothiazinane-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(methoxymethyl)-1,1-dioxothiazinane-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-6-(methoxymethyl)-1,1-bis(oxidanylidene)-1,2-thiazinane-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1,1-diketo-6-(methoxymethyl)thiazinane-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22N4O4S/c1-3-4-7-14(17-18-14)8-10-15-12(19)13(11-22-2)6-5-9-16-23(13,20)21/h1,16H,4-11H2,2H3,(H,15,19)

> <PUBCHEM_IUPAC_INCHIKEY>
WOZSYMYAZRCMQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
342.13617637

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
342.42

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCC1(CCCNS1(=O)=O)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCC1(CCCNS1(=O)=O)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.13617637

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  3

$$$$
